ChemSpider 2D Image | 4-(4-Bromo-phenyl)-2-methyl-thiazole | C10H8BrNS

4-(4-Bromo-phenyl)-2-methyl-thiazole

  • Molecular FormulaC10H8BrNS
  • Average mass254.146 Da
  • Monoisotopic mass252.956070 Da
  • ChemSpider ID538913

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-Bromophenyl)-2-methyl-1,3-thiazole [ACD/IUPAC Name]
4-(4-Bromophényl)-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
4-(4-Bromo-phenyl)-2-methyl-thiazole
4-(4-Bromphenyl)-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
66047-74-3 [RN]
MFCD00098207 [MDL number]
Thiazole, 4-(4-bromophenyl)-2-methyl- [ACD/Index Name]
[66047-74-3] [RN]
1-Bromo-4-(2-methyl-1,3-thiazol-4-yl)benzene
4-(4-bromophenyl)-2-methyl-1,3-thiazole|thiazole, 4-(4-bromophenyl)-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00124767 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 345.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 162.5±20.9 °C
Index of Refraction: 1.622
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.58
ACD/KOC (pH 5.5): 1906.48
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.82
ACD/KOC (pH 7.4): 1908.14
Polar Surface Area: 41 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 169.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.874
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.134 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5709
   Biowin2 (Non-Linear Model)     :   0.1543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 9.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  0.000721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.0545 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3036 E-12 cm3/molecule-sec
      Half-Life =     3.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8889
      Log Koc:  3.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.530 (BCF = 338.5)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7237  hours   (301.5 days)
    Half-Life from Model Lake : 7.908E+004  hours   (3295 days)

 Removal In Wastewater Treatment:
    Total removal:              39.42  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.548           77.7         1000       
   Water     12.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  4.7             8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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